N,N-diethyl-1-[(1s,4s)-4-[2-(2H-1,3-benzodioxol-5-yl)acetamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 621633
• 分子式: C22H29N5O4
• 平均质量: 427.49676
• 单一同位素质量: 427.22195443
• SMILES: c1(nnn(c1)[C@@H]1CC[C@H](NC(=O)Cc2cc3c(OCO3)cc2)CC1)C(=O)N(CC)CC
• Canonical SMILES: CCN(C(=O)c1nnn(c1)[C@@H]1CC[C@@H](CC1)NC(=O)Cc1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C22H29N5O4/c1-3-26(4-2)22(29)18-13-27(25-24-18)17-8-6-16(7-9-17)23-21(28)12-15-5-10-19-20(11-15)31-14-30-19/h5,10-11,13,16-17H,3-4,6-9,12,14H2,1-2H3,(H,23,28)/t16-,17+
• InChIKey: CCAXNRLAESXLME-CALCHBBNSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-1-[(1s,4s)-4-[2-(2H-1,3-benzodioxol-5-yl)acetamido]cyclohexyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N,N-diethyl-1-[(1s,4s)-4-[2-(2H-1,3-benzodioxol-5-yl)acetamido]cyclohexyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-{cis-4-[(1,3-benzodioxol-5-ylacetyl)amino]cyclohexyl}-N,N-diethyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.6781225
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9997786
• LogD (pH = 7.4): 1.9997787
• Log P: 1.9997787
• 摩尔折射率: 125.5892 cm^3
• 极化性: 43.7187 Å^3
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.07
• LOG S: -4.34
• 极化表面积: 98.58 Å^2
• 可自由旋转的化学键: 5